6-fluoro-1H-indole-2,3-dione;methyl 6-fluoro-1H-indazole-3-carboxylate

C17H11F2N3O4 — CID 159968381

IUPAC6-fluoro-1H-indole-2,3-dione;methyl 6-fluoro-1H-indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2cc(F)ccc12.O=C1Nc2cc(F)ccc2C1=O
InChIInChI=1S/C9H7FN2O2.C8H4FNO2/c1-14-9(13)8-6-3-2-5(10)4-7(6)11-12-8;9-4-1-2-5-6(3-4)10-8(12)7(5)11/h2-4H,1H3,(H,11,12);1-3H,(H,10,11,12)
InChIKeyOEFQANQONNATSJ-UHFFFAOYSA-N
MW359.29 g/mol
LogP2.45
Rot. Bonds1

About 6-fluoro-1H-indole-2,3-dione;methyl 6-fluoro-1H-indazole-3-carboxylate

6-fluoro-1H-indole-2,3-dione;methyl 6-fluoro-1H-indazole-3-carboxylate (PubChem CID 159968381) has the molecular formula C17H11F2N3O4 and a molecular weight of 359.29 g/mol. Its IUPAC name is 6-fluoro-1H-indole-2,3-dione;methyl 6-fluoro-1H-indazole-3-carboxylate.

Molecular Properties

Compound Name6-fluoro-1H-indole-2,3-dione;methyl 6-fluoro-1H-indazole-3-carboxylate
PubChem CID159968381
Molecular FormulaC17H11F2N3O4
Molecular Weight359.29 g/mol
Exact Mass359.07
IUPAC Name6-fluoro-1H-indole-2,3-dione;methyl 6-fluoro-1H-indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2cc(F)ccc12.O=C1Nc2cc(F)ccc2C1=O
InChIInChI=1S/C9H7FN2O2.C8H4FNO2/c1-14-9(13)8-6-3-2-5(10)4-7(6)11-12-8;9-4-1-2-5-6(3-4)10-8(12)7(5)11/h2-4H,1H3,(H,11,12);1-3H,(H,10,11,12)
InChIKeyOEFQANQONNATSJ-UHFFFAOYSA-N
XLogP2.45
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-1H-indazole-3-carbonyl chloride
CID 53404488
methyl 6-(dimethylamino)-1H-indazole-3-carboxylate
CID 174716841
methyl 6-isocyano-1H-indazole-3-carboxylate
CID 123684717
6-bromo-1H-indazole-3-carboxylic acid;methyl 6-bromo-1H-indazole-3-carboxylate;molecular hydrogen
CID 159296138
methyl 3-carbamoyl-1H-indazole-6-carboxylate
CID 166522746
(3-bromophenyl)boronic acid;methyl 1-(3-bromophenyl)-6-fluoroindazole-3-carboxylate;methyl 6-fluoro-1H-indazole-3-carboxylate
CID 158631749
methyl (3Z)-3-[(4-fluorophenyl)-methoxymethylidene]-2-oxo-1H-indole-6-carboxylate
CID 90209622
methyl 3-(2,3-dioxo-1H-indol-6-yl)prop-2-enoate
CID 169479545
3-iodo-6-isocyano-2H-indazole;methyl 6-isocyano-1H-indazole-3-carboxylate
CID 157245347
5-fluoro-N-methyl-1H-indazole-3-carboxamide
CID 110469324
3-acetyl-6-fluoro-1H-cinnolin-4-one
CID 39733177
methyl 5-(4-aminophenyl)-1H-indazole-3-carboxylate
CID 46235776

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1H-indole-2,3-dione;methyl 6-fluoro-1H-indazole-3-carboxylate?
The IUPAC name of 6-fluoro-1H-indole-2,3-dione;methyl 6-fluoro-1H-indazole-3-carboxylate (CID 159968381) is 6-fluoro-1H-indole-2,3-dione;methyl 6-fluoro-1H-indazole-3-carboxylate.
What is the SMILES notation for 6-fluoro-1H-indole-2,3-dione;methyl 6-fluoro-1H-indazole-3-carboxylate?
The canonical SMILES for 6-fluoro-1H-indole-2,3-dione;methyl 6-fluoro-1H-indazole-3-carboxylate is COC(=O)c1n[nH]c2cc(F)ccc12.O=C1Nc2cc(F)ccc2C1=O.
What is the InChIKey of 6-fluoro-1H-indole-2,3-dione;methyl 6-fluoro-1H-indazole-3-carboxylate?
The InChIKey is OEFQANQONNATSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2.C8H4FNO2/c1-14-9(13)8-6-3-2-5(10)4-7(6)11-12-8;9-4-1-2-5-6(3-4)10-8(12)7(5)11/h2-4H,1H3,(H,11,12);1-3H,(H,10,11,12).
What are the key properties of 6-fluoro-1H-indole-2,3-dione;methyl 6-fluoro-1H-indazole-3-carboxylate?
6-fluoro-1H-indole-2,3-dione;methyl 6-fluoro-1H-indazole-3-carboxylate has a molecular weight of 359.29 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1H-indole-2,3-dione;methyl 6-fluoro-1H-indazole-3-carboxylate is sourced from PubChem (CID 159968381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).